GENERAL INFO

Title: 000035459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.811030312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5235 -2.3108 2.7931 5.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2601 -62.7536 -73.7290 -2.1478 5.6624 3.4953

JOB |

Energies

Energy Value Units
SCF Done: -536.811029562 Eh
Zero-point correction 0.170951 Eh
Thermal correction to Energy 0.182701 Eh
Thermal correction to Enthalpy 0.183645 Eh
Thermal correction to Gibbs Free Energy 0.132668 Eh
Sum of electronic and zero-point Energies -536.640078 Eh
Sum of electronic and thermal Energies -536.628329 Eh
Sum of electronic and thermal Enthalpies -536.627385 Eh
Sum of electronic and thermal Free Energies -536.678362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8795 1.1595 2.9065 5.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5049 -62.7897 -74.3740 -0.2200 -6.6057 -3.1181

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